Quantitative structure-activity relationships in the lithium and sodium affinities of n-alkyl fluorides

Ke Chun Zhang, Jian Miao Fan, Lei Liu, Qing Xiang Guo

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

B3LYP/6-31+g (d, p) method was used to calculate the lithium and sodium affinities of n-alkyl fluoride. These affinities were found to obey the Holmes relationship, i.e. they correlate linearly with the quotient n/(n+1), where n is the number of carbon atoms in the alkyl chain. From the correlation the limiting values of lithium and sodium affinities for very long alkyl chain were predicted to be -153.3 kJ/mol and -108.4 kJ/mol, respectively.

Original languageEnglish (US)
Pages (from-to)41-44
Number of pages4
JournalChinese Chemical Letters
Volume13
Issue number1
StatePublished - Jan 1 2002

Keywords

  • C-F...metal interaction
  • Density functional theory
  • Ion attachment
  • Lithium affinity
  • Sodium affinity

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